Abstract
We investigate the electronic structure and magnetism of semi-Heusler alloys CoCrP and CoCrAs using the full-potential linearized augmented plane wave method. The calculations reveal that CoCrP and CoCrAs are half-metallic (HM) ferromagnets with the same magnetic moment of 2.00 μB per formula unit. Both alloys have large half-metallic gaps (up to 0.50 eV) and wide band gaps (above 1 eV). The half-metallicity of CoCrP and CoCrAs can be retained even when their lattice constants are changed by −4.8% to 6.6% and −7.7% to 4.5%, respectively. The two alloys show great promise in the applications of spin valve and magnetic tunnel junction.
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